2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide

C33H34N6OS2 — CID 42769765

IUPAC2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C33H34N6OS2/c1-24-12-14-28(15-13-24)39-30(20-25-8-4-2-5-9-25)36-37-33(39)42-23-31-35-29(22-41-31)32(40)34-27-16-18-38(19-17-27)21-26-10-6-3-7-11-26/h2-15,22,27H,16-21,23H2,1H3,(H,34,40)
InChIKeyDTWAPMOYJVEYOF-UHFFFAOYSA-N
MW594.81 g/mol
LogP6.31
Rot. Bonds10

About 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide

2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 42769765) has the molecular formula C33H34N6OS2 and a molecular weight of 594.81 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID42769765
Molecular FormulaC33H34N6OS2
Molecular Weight594.81 g/mol
Exact Mass594.22
IUPAC Name2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C33H34N6OS2/c1-24-12-14-28(15-13-24)39-30(20-25-8-4-2-5-9-25)36-37-33(39)42-23-31-35-29(22-41-31)32(40)34-27-16-18-38(19-17-27)21-26-10-6-3-7-11-26/h2-15,22,27H,16-21,23H2,1H3,(H,34,40)
InChIKeyDTWAPMOYJVEYOF-UHFFFAOYSA-N
XLogP6.31
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.81
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-benzhydryl-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 42664048
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5033077
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769754
N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 27673424
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 4040669
N-cyclohexyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200444
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4679624
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide
CID 42769790
N-cyclopropyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3343175
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4597741
N-(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3882169
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 18291363

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide (CID 42769765) is 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cs2)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is DTWAPMOYJVEYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6OS2/c1-24-12-14-28(15-13-24)39-30(20-25-8-4-2-5-9-25)36-37-33(39)42-23-31-35-29(22-41-31)32(40)34-27-16-18-38(19-17-27)21-26-10-6-3-7-11-26/h2-15,22,27H,16-21,23H2,1H3,(H,34,40).
What are the key properties of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 594.81 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42769765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).